MMsINC Database Search


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MMsINC code: MMs00499631

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O(C)c1nc(nc(n1)-n1ccnc1)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N6O/c1-26-19-22-17(24-13-12-20-14-24)21-18(23-19)25(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3404 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -6.20302	SlogP: 3.5357	Reactive groups: 0

Topological Properties
Globularity: 0.118448	Sterimol/B1: 2.5753	Sterimol/B2: 3.61399	Sterimol/B3: 3.65268
Sterimol/B4: 10.7788	Sterimol/L: 14.8465

Surface and Volume Properties
Accessible surface: 594.629	Positive charged surface: 399.16	Negative charged surface: 195.469	Volume: 330.5
Hydrophobic surface: 504.489	Hydrophilic surface: 90.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.